MassBank Record: ET040306

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DCA_170.0367_15.5; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: ET040306
RECORD_TITLE: DCA_170.0367_15.5; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2016.03.17 (Created 2015.09.25, modified 2016.02.03)
AUTHORS: R. Gulde, E. Schymanski, K. Fenner, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Gulde, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
COMMENT: CONFIDENCE Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: INTERNAL_ID 403

CH$NAME: DCA_170.0367_15.5
CH$NAME: 4`-Chloro-N-methylformanilide
CH$NAME: N-(4-chlorophenyl)-N-methylformamide
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C8H8ClNO
CH$EXACT_MASS: 169.0294000000000096406438387930393218994140625
CH$SMILES: CN(C=O)C1=CC=C(Cl)C=C1
CH$IUPAC: InChI=1S/C8H8ClNO/c1-10(6-11)8-4-2-7(9)3-5-8/h2-6H,1H3
CH$LINK: CAS 26772-93-0
CH$LINK: CHEMSPIDER 282845
CH$LINK: COMPTOX DTXSID80312875
CH$LINK: INCHIKEY XWQPXHSGRKRZPV-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:319488

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3x150mm, Waters with guard column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 5/95 at 15 min, 5/95 at 20 min, 95/5 at 20.1 min, 95/5 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 65.0597
MS$FOCUSED_ION: PRECURSOR_M/Z 170.0367
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.7

PK$SPLASH: splash10-0a4i-1900000000-837340ceb482cfec5e23
PK$ANNOTATION: 50.0151 C4H2+ 1 50.0151 -0.43
  51.023 C4H3+ 1 51.0229 1.83
  53.0386 C4H5+ 1 53.0386 0.25
  65.0385 C5H5+ 1 65.0386 -0.87
  66.0464 C5H6+ 1 66.0464 -0.78
  75.0229 C6H3+ 1 75.0229 -0.35
  77.0383 C6H5+ 1 77.0386 -3.59
  78.0464 C6H6+ 1 78.0464 -0.02
  79.0541 C6H7+ 1 79.0542 -1.22
  86.9995 C4H4Cl+ 1 86.9996 -0.62
  91.0415 C6H5N+ 1 91.0417 -1.32
  91.0541 C7H7+ 1 91.0542 -1.61
  92.0494 C6H6N+ 1 92.0495 -0.82
  93.0573 C6H7N+ 1 93.0573 -0.33
  94.0413 C6H6O+ 1 94.0413 -0.7
  95.0491 C6H7O+ 1 95.0491 -0.75
  98.9996 C5H4Cl+ 1 98.9996 -0.24
  100.0073 C5H5Cl+ 1 100.0074 -0.99
  101.0152 C5H6Cl+ 1 101.0153 -1.03
  104.0493 C7H6N+ 1 104.0495 -1.5
  105.0447 C6H5N2+ 1 105.0447 -0.14
  105.057 C7H7N+ 1 105.0573 -3.05
  106.0651 C7H8N+ 1 106.0651 -0.62
  107.0728 C7H9N+ 1 107.073 -1.22
  110.0599 C6H8NO+ 1 110.06 -1.09
  110.9994 C6H4Cl+ 1 110.9996 -1.75
  111.0439 C6H7O2+ 1 111.0441 -1.85
  113.0152 C6H6Cl+ 1 113.0153 -0.39
  120.0444 C7H6NO+ 1 120.0444 0.41
  121.0397 C6H5N2O+ 2 121.0396 0.34
  127.0182 C6H6ClN+ 1 127.0183 -0.93
  128.0021 C6H5ClO+ 1 128.0023 -2.06
  128.0263 C6H7ClN+ 1 128.0262 0.76
  129.01 C6H6ClO+ 1 129.0102 -1.23
  134.0599 C8H8NO+ 1 134.06 -1.42
  135.0674 C8H9NO+ 1 135.0679 -3.52
  139.0056 C6H4ClN2+ 1 139.0058 -1.24
  140.026 C7H7ClN+ 1 140.0262 -1.17
  141.0338 C7H8ClN+ 1 141.034 -1.55
  142.0419 C7H9ClN+ 1 142.0418 0.54
  155.0131 C7H6ClNO+ 1 155.0132 -0.86
  170.0365 C8H9ClNO+ 1 170.0367 -1.4
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  50.0151 4864.6 2
  51.023 4937 2
  53.0386 15677.1 8
  65.0385 99582.5 51
  66.0464 54201.9 28
  75.0229 11612.4 6
  77.0383 17247.9 8
  78.0464 17627.3 9
  79.0541 46224.3 24
  86.9995 5134.2 2
  91.0415 2318 1
  91.0541 7802.9 4
  92.0494 48751.5 25
  93.0573 210749.3 109
  94.0413 120427.3 62
  95.0491 38281.5 19
  98.9996 6443.1 3
  100.0073 38026.1 19
  101.0152 6091.6 3
  104.0493 6160.4 3
  105.0447 25869.9 13
  105.057 4986.2 2
  106.0651 1916408.4 999
  107.0728 1378160.1 718
  110.0599 4443.2 2
  110.9994 4258.2 2
  111.0439 23684 12
  113.0152 4765 2
  120.0444 2214.1 1
  121.0397 13890.9 7
  127.0182 610623 318
  128.0021 7692.3 4
  128.0263 2109.7 1
  129.01 76782.3 40
  134.0599 13575.6 7
  135.0674 11035.7 5
  139.0056 25660.8 13
  140.026 62275.8 32
  141.0338 22874.3 11
  142.0419 8576.7 4
  155.0131 6882 3
  170.0365 38557.6 20
//